N-(2-bromoethyl)-N-pentan-3-yl-2-(trifluoromethyl)aniline

C14H19BrF3N — CID 80678920

IUPACN-(2-bromoethyl)-N-pentan-3-yl-2-(trifluoromethyl)aniline
SMILESCCC(CC)N(CCBr)c1ccccc1C(F)(F)F
InChIInChI=1S/C14H19BrF3N/c1-3-11(4-2)19(10-9-15)13-8-6-5-7-12(13)14(16,17)18/h5-8,11H,3-4,9-10H2,1-2H3
InChIKeyVPZFBHIQZOXSRM-UHFFFAOYSA-N
MW338.21 g/mol
LogP5.10
Rot. Bonds6

About N-(2-bromoethyl)-N-pentan-3-yl-2-(trifluoromethyl)aniline

N-(2-bromoethyl)-N-pentan-3-yl-2-(trifluoromethyl)aniline (PubChem CID 80678920) has the molecular formula C14H19BrF3N and a molecular weight of 338.21 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-pentan-3-yl-2-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-pentan-3-yl-2-(trifluoromethyl)aniline
PubChem CID80678920
Molecular FormulaC14H19BrF3N
Molecular Weight338.21 g/mol
Exact Mass337.07
IUPAC NameN-(2-bromoethyl)-N-pentan-3-yl-2-(trifluoromethyl)aniline
SMILESCCC(CC)N(CCBr)c1ccccc1C(F)(F)F
InChIInChI=1S/C14H19BrF3N/c1-3-11(4-2)19(10-9-15)13-8-6-5-7-12(13)14(16,17)18/h5-8,11H,3-4,9-10H2,1-2H3
InChIKeyVPZFBHIQZOXSRM-UHFFFAOYSA-N
XLogP5.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.21
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-pentan-3-yl-2-(trifluoromethyl)aniline?
The IUPAC name of N-(2-bromoethyl)-N-pentan-3-yl-2-(trifluoromethyl)aniline (CID 80678920) is N-(2-bromoethyl)-N-pentan-3-yl-2-(trifluoromethyl)aniline.
What is the SMILES notation for N-(2-bromoethyl)-N-pentan-3-yl-2-(trifluoromethyl)aniline?
The canonical SMILES for N-(2-bromoethyl)-N-pentan-3-yl-2-(trifluoromethyl)aniline is CCC(CC)N(CCBr)c1ccccc1C(F)(F)F.
What is the InChIKey of N-(2-bromoethyl)-N-pentan-3-yl-2-(trifluoromethyl)aniline?
The InChIKey is VPZFBHIQZOXSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrF3N/c1-3-11(4-2)19(10-9-15)13-8-6-5-7-12(13)14(16,17)18/h5-8,11H,3-4,9-10H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-N-pentan-3-yl-2-(trifluoromethyl)aniline?
N-(2-bromoethyl)-N-pentan-3-yl-2-(trifluoromethyl)aniline has a molecular weight of 338.21 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-pentan-3-yl-2-(trifluoromethyl)aniline is sourced from PubChem (CID 80678920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).